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Triadimenol |
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ID: API-35288 CAS:55219-65-3 Supplier:APIchem SMILES:Clc1ccc(OC(n2ncnc2)C(O)C(C)(C)C)cc1 ChemMol.com FORMULA: C14H18ClN3O2
MASS: 295.7646
EXACT MASS: 295.1087545
INTERATOMIC DISTANCES
Cl 1 O 2 O 3 N 4 N 5 N 6
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Cl 1 0.0000
O 2 3.4641 0.0000
O 3 4.0000 2.0000 0.0000
N 4 5.5678 2.6458 1.7320 0.0000
N 5 6.3141 3.0883 2.6767 1.0001 0.0000
N 6 7.0483 4.2636 3.0608 1.6180 1.6181 0.0000
C 7 5.1962 1.7320 2.6458 2.0000 1.8366 3.3805
C 8 4.3589 1.0000 1.7321 1.7321 2.0886 3.3317
C 9 4.5826 1.7321 1.0000 1.0000 1.7821 2.5876
C 10 6.0828 2.6457 3.6055 2.6458 2.0938 3.7088
C 11 4.7754 1.5060 3.1196 2.9093 2.8366 4.3654
C 12 5.7616 2.3941 2.5036 1.2394 0.8366 2.4080
C 13 6.0881 3.5129 2.0886 1.0000 1.6181 0.9999
C 14 3.0000 1.7321 1.0000 2.6457 3.5129 4.0553
C 15 7.1701 4.0554 3.3317 1.6180 1.0000 1.0000
C 16 2.6457 1.0001 1.7320 3.0000 3.6779 4.5663
C 17 2.6457 2.6458 1.7320 3.4641 4.3965 4.7030
C 18 1.7320 1.7321 2.6457 4.0000 4.6586 5.5613
C 19 1.7320 3.0000 2.6457 4.3589 5.2445 5.6742
C 20 1.0000 2.6458 3.0000 4.5826 5.3565 6.0499
H 21 4.3318 0.8743 2.2901 2.2901 2.4703 3.8517
H 22 3.9755 1.2347 0.8743 1.6200 2.3514 3.1981
H 23 6.2578 2.8242 3.1229 1.7777 1.0445 2.6468
H 24 5.8448 2.5120 3.8024 3.0875 2.6544 4.2720
H 25 6.6487 3.2380 4.2101 3.1409 2.4526 4.0253
H 26 6.3723 2.9083 3.5086 2.2884 1.5783 3.1669
H 27 4.1963 0.8902 2.6489 2.7584 2.9024 4.3149
H 28 4.6051 1.6788 3.5257 3.4981 3.4566 4.9792
H 29 5.3636 2.1242 3.6354 3.1762 2.9047 4.5016
H 30 6.1678 2.9034 2.6112 1.0063 0.2167 1.8201
H 31 5.2915 2.0631 1.8848 0.8249 1.0381 2.3152
H 32 3.5192 0.6200 2.6200 3.1408 3.4493 4.7469
H 33 5.9202 3.6765 1.9696 1.4536 2.2160 1.4536
H 34 7.7364 4.5404 3.9407 2.2160 1.4537 1.4538
H 35 3.1408 0.3800 1.8397 2.7431 3.2891 4.3541
H 36 3.1407 3.1408 1.8396 3.5191 4.4964 4.5839
H 37 1.8397 1.8397 3.1408 4.3433 4.9054 5.9400
H 38 1.8396 3.6200 3.1407 4.8707 5.7847 6.1104
C 7 C 8 C 9 C 10 C 11 C 12
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C 7 0.0000
C 8 1.0000 0.0000
C 9 1.7321 1.0001 0.0000
C 10 1.0000 2.0000 2.6458 0.0000
C 11 1.0000 1.4142 2.3942 1.4142 0.0000
C 12 1.0000 1.4142 1.5060 1.4142 2.0000 0.0000
C 13 2.9964 2.6767 1.7820 3.5765 3.9076 2.1650
C 14 3.0000 2.0000 1.7320 4.0000 3.1623 3.1623
C 15 2.8220 3.0608 2.5876 2.9255 3.8201 1.8260
C 16 2.6458 1.7321 2.0000 3.6056 2.5036 3.1196
C 17 4.0000 3.0000 2.6457 5.0000 4.1231 4.1231
C 18 3.4641 2.6458 3.0000 4.3589 3.0881 4.0576
C 19 4.5826 3.6056 3.4641 5.5677 4.5020 4.8715
C 20 4.3589 3.4641 3.6055 5.2915 4.0665 4.8440
H 21 0.8743 0.6200 1.6200 1.7732 0.8310 1.6847
H 22 1.8397 0.8744 0.6200 2.8292 2.2456 1.9304
H 23 1.1766 1.9037 2.1242 1.0698 2.0939 0.6200
H 24 1.1766 2.0938 2.9083 0.6201 1.0697 1.9038
H 25 1.6200 2.6200 3.2380 0.6201 1.9038 1.9038
H 26 1.1766 2.0938 2.5121 0.6200 1.9037 1.0697
H 27 1.1766 1.0698 2.0632 1.9037 0.6200 2.0939
H 28 1.6200 1.9038 2.9036 1.9038 0.6201 2.6200
H 29 1.1766 1.9037 2.8243 1.0697 0.6200 2.0938
H 30 1.6199 1.9037 1.6788 1.9037 2.6199 0.6200
H 31 1.1766 1.0697 0.8902 1.9037 2.0938 0.6200
H 32 1.8397 1.4158 2.2901 2.6008 1.2564 2.6815
H 33 3.4279 2.9537 1.9762 4.0959 4.2778 2.6836
H 34 3.1618 3.5404 3.1609 3.0755 4.1389 2.2053
H 35 2.0699 1.2347 1.7733 3.0074 1.8848 2.6488
H 36 4.3433 3.3533 2.8291 5.3370 4.5758 4.3348
H 37 3.5191 2.8292 3.3533 4.3318 2.9743 4.2335
H 38 5.1927 4.2100 4.0130 6.1809 5.1217 5.4494
C 13 C 14 C 15 C 16 C 17 C 18
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C 13 0.0000
C 14 3.0883 0.0000
C 15 1.6180 4.2636 0.0000
C 16 3.6779 1.0000 4.5663 0.0000
C 17 3.7046 1.0000 5.0579 1.7320 0.0000
C 18 4.6586 1.7320 5.5613 1.0000 2.0000 0.0000
C 19 4.6797 1.7320 5.9716 2.0000 1.0000 1.7320
C 20 5.0881 2.0000 6.1914 1.7320 1.7320 1.0000
H 21 3.2623 2.3716 3.4684 1.8397 3.3533 2.6009
H 22 2.3514 1.2346 3.1981 1.3800 2.2145 2.3800
H 23 2.6107 3.7556 1.8621 3.6354 4.7269 4.5352
H 24 4.0567 4.0477 3.5261 3.5086 5.0382 4.1517
H 25 4.0201 4.6201 3.1516 4.2101 5.6200 4.9341
H 26 3.1457 4.0477 2.3352 3.8024 5.0383 4.6403
H 27 3.7296 2.5816 3.9023 1.8849 3.5249 2.4901
H 28 4.4916 3.4095 4.4394 2.6113 4.3156 3.0021
H 29 4.1711 3.7556 3.8375 3.1229 4.7270 3.6933
H 30 1.7409 3.4094 1.2118 3.5256 4.3156 4.4984
H 31 1.8241 2.5816 1.9924 2.6489 3.5248 3.6233
H 32 4.0544 2.2901 4.4416 1.4158 3.1408 1.8397
H 33 0.6200 2.9448 2.2159 3.6729 3.4125 4.6133
H 34 2.2160 4.8590 0.6201 5.1140 5.6699 6.1019
H 35 3.5434 1.4158 4.2290 0.6201 2.2901 1.4158
H 36 3.5882 1.4157 5.0547 2.2900 0.6200 2.6199
H 37 5.0794 2.2901 5.8489 1.4158 2.6200 0.6201
H 38 5.1107 2.2900 6.4711 2.6199 1.4158 2.2900
C 19 C 20 H 21 H 22 H 23 H 24
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C 19 0.0000
C 20 1.0000 0.0000
H 21 3.8242 3.5192 0.0000
H 22 2.9435 3.0074 1.4158 0.0000
H 23 5.4494 5.3673 2.0194 2.5209 0.0000
H 24 5.5054 5.1221 1.6920 2.9660 1.6640 0.0000
H 25 6.1810 5.8809 2.3716 3.4458 1.4143 0.8769
H 26 5.6972 5.5256 2.0480 2.8250 0.5374 1.2400
H 27 3.8824 3.4584 0.4683 1.7841 2.3532 1.6639
H 28 4.5627 4.0016 1.2842 2.6600 2.6924 1.4142
H 29 5.1217 4.6776 1.3894 2.7697 2.0000 0.5373
H 30 5.1410 5.2188 2.2646 2.2231 0.8768 2.4531
H 31 4.3054 4.3461 1.5385 1.3661 1.2399 2.2910
H 32 3.3533 2.8292 1.0000 1.8397 3.0083 2.3257
H 33 4.4088 4.9251 3.5660 2.4538 3.1752 4.5389
H 34 6.5748 6.7655 3.8879 3.7611 2.0722 3.6941
H 35 2.6200 2.2901 1.2346 1.1972 3.1196 2.8904
H 36 1.4158 2.2900 3.7759 2.5085 4.9516 5.4345
H 37 2.2901 1.4158 2.6457 2.7431 4.6521 4.0416
H 38 0.6200 1.4157 4.4422 3.5191 6.0356 6.1249
H 25 H 26 H 27 H 28 H 29 H 30
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H 25 0.0000
H 26 0.8769 0.0000
H 27 2.4531 2.2910 0.0000
H 28 2.2911 2.4531 0.8768 0.0000
H 29 1.4142 1.6639 1.2399 0.8769 0.0000
H 30 2.2910 1.4142 2.6923 3.2400 2.6923 0.0000
H 31 2.4531 1.6639 2.0000 2.6923 2.3531 0.8768
H 32 3.1408 2.9813 0.6981 1.2096 1.8543 3.2487
H 33 4.5714 3.7042 4.0234 4.8337 4.6022 2.3207
H 34 3.1828 2.4578 4.2975 4.7495 4.0695 1.6385
H 35 3.6056 3.2407 1.2671 2.0255 2.5036 3.1168
H 36 5.9543 5.3106 3.9973 4.8196 5.1640 4.4439
H 37 4.8708 4.6864 2.4280 2.7671 3.5449 4.7286
H 38 6.7954 6.2978 4.5020 5.1752 5.7415 5.6916
H 31 H 32 H 33 H 34 H 35 H 36
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H 31 0.0000
H 32 2.4696 0.0000
H 33 2.2561 4.2578 0.0000
H 34 2.4902 4.8802 2.7973 0.0000
H 35 2.2516 0.8743 3.6430 4.7417 0.0000
H 36 3.7189 3.6739 3.2066 5.6741 2.8059 0.0000
H 37 3.8692 1.7320 5.0887 6.3588 1.6200 3.2400
H 38 4.8715 3.9665 4.7860 7.0814 3.2400 1.6200
H 37 H 38
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H 37 0.0000
H 38 2.8059 0.0000
ATOMIC CHARGES
Cl 1 -0.0835385501
O 2 -0.3855979906
O 3 -0.4646533670
N 4 -0.2105393931
N 5 -0.1551470500
N 6 -0.2226923564
C 7 -0.0063340544
C 8 0.1176252114
C 9 0.2203996197
C 10 -0.0575253413
C 11 -0.0575253413
C 12 -0.0575253413
C 13 0.1182493694
C 14 0.1236131723
C 15 0.1380713616
C 16 -0.0184626332
C 17 -0.0184626332
C 18 -0.0399341426
C 19 -0.0399341426
C 20 0.0412005382
H 21 0.0655836194
H 22 0.1023605787
H 23 0.0235723014
H 24 0.0235723014
H 25 0.0235723014
H 26 0.0235723014
H 27 0.0235723014
H 28 0.0235723014
H 29 0.0235723014
H 30 0.0235723014
H 31 0.0235723014
H 32 0.2100478139
H 33 0.1044899991
H 34 0.1065499616
H 35 0.0654452888
H 36 0.0654452888
H 37 0.0633199008
H 38 0.0633199008
BOND ANGLES
32 2 8 HO O3 C3 120.002
2 8 9 O3 C3 C3 119.998
2 8 21 O3 C3 HC 59.998
8 2 32 C3 O3 HO 120.002
14 3 9 Car O3 C3 120.001
3 9 22 O3 C3 HC 59.999
9 3 14 C3 O3 Car 120.001
3 14 16 O3 Car Car 120.001
3 14 17 O3 Car Car 120.001
9 4 5 C3 Nar Nar 125.998
4 5 15 Nar Nar Car 107.992
13 4 5 Car Nar Nar 108.001
4 5 15 Nar Nar Car 107.992
5 4 9 Nar Nar C3 125.998
4 9 22 Nar C3 HC 179.974
13 4 9 Car Nar C3 126.001
4 9 22 Nar C3 HC 179.974
5 4 13 Nar Nar Car 108.001
4 13 33 Nar Car HC 125.996
9 4 13 C3 Nar Car 126.001
4 13 33 Nar Car HC 125.996
15 6 13 Car Nar Car 108.000
6 13 33 Nar Car HC 126.002
13 6 15 Car Nar Car 108.000
6 15 34 Nar Car HC 126.005
10 7 8 C3 C3 C3 179.974
7 8 9 C3 C3 C3 120.001
7 8 21 C3 C3 HC 60.002
11 7 8 C3 C3 C3 90.000
7 8 9 C3 C3 C3 120.001
7 8 21 C3 C3 HC 60.002
12 7 8 C3 C3 C3 90.000
7 8 9 C3 C3 C3 120.001
7 8 21 C3 C3 HC 60.002
8 7 10 C3 C3 C3 179.974
7 10 24 C3 C3 HC 89.996
7 10 25 C3 C3 HC 179.974
7 10 26 C3 C3 HC 89.999
11 7 10 C3 C3 C3 90.000
7 10 24 C3 C3 HC 89.996
7 10 25 C3 C3 HC 179.974
7 10 26 C3 C3 HC 89.999
12 7 10 C3 C3 C3 90.000
7 10 24 C3 C3 HC 89.996
7 10 25 C3 C3 HC 179.974
7 10 26 C3 C3 HC 89.999
8 7 11 C3 C3 C3 90.000
7 11 27 C3 C3 HC 90.001
7 11 28 C3 C3 HC 179.974
7 11 29 C3 C3 HC 89.999
10 7 11 C3 C3 C3 90.000
7 11 27 C3 C3 HC 90.001
7 11 28 C3 C3 HC 179.974
7 11 29 C3 C3 HC 89.999
12 7 11 C3 C3 C3 179.974
7 11 27 C3 C3 HC 90.001
7 11 28 C3 C3 HC 179.974
7 11 29 C3 C3 HC 89.999
8 7 12 C3 C3 C3 90.000
7 12 23 C3 C3 HC 90.001
7 12 30 C3 C3 HC 179.974
7 12 31 C3 C3 HC 89.999
10 7 12 C3 C3 C3 90.000
7 12 23 C3 C3 HC 90.001
7 12 30 C3 C3 HC 179.974
7 12 31 C3 C3 HC 89.999
11 7 12 C3 C3 C3 179.974
7 12 23 C3 C3 HC 90.001
7 12 30 C3 C3 HC 179.974
7 12 31 C3 C3 HC 89.999
21 8 9 HC C3 C3 179.974
8 9 22 C3 C3 HC 60.002
9 8 21 C3 C3 HC 179.974
25 10 24 HC C3 HC 90.000
26 10 24 HC C3 HC 179.974
24 10 25 HC C3 HC 90.000
26 10 25 HC C3 HC 90.005
24 10 26 HC C3 HC 179.974
25 10 26 HC C3 HC 90.005
28 11 27 HC C3 HC 89.995
29 11 27 HC C3 HC 179.974
27 11 28 HC C3 HC 89.995
29 11 28 HC C3 HC 90.005
27 11 29 HC C3 HC 179.974
28 11 29 HC C3 HC 90.005
30 12 23 HC C3 HC 90.000
31 12 23 HC C3 HC 179.974
23 12 30 HC C3 HC 90.000
31 12 30 HC C3 HC 90.000
23 12 31 HC C3 HC 179.974
30 12 31 HC C3 HC 90.000
17 14 16 Car Car Car 119.999
14 16 18 Car Car Car 120.001
14 16 35 Car Car HC 120.002
16 14 17 Car Car Car 119.999
14 17 19 Car Car Car 120.001
14 17 36 Car Car HC 119.998
35 16 18 HC Car Car 119.997
16 18 20 Car Car Car 120.001
16 18 37 Car Car HC 119.997
18 16 35 Car Car HC 119.997
36 17 19 HC Car Car 120.002
17 19 20 Car Car Car 120.001
17 19 38 Car Car HC 120.002
19 17 36 Car Car HC 120.002
37 18 20 HC Car Car 120.002
20 18 37 Car Car HC 120.002
38 19 20 HC Car Car 119.998
20 19 38 Car Car HC 119.998
TORSION ANGLES
32 2 8 7 0.026
32 2 8 9 179.974
32 2 8 21 0.026
14 3 9 4 179.974
14 3 9 8 0.026
14 3 9 22 0.026
9 3 14 16 0.026
9 3 14 17 179.974
9 4 5 15 179.974
13 4 5 15 0.026
5 4 9 3 179.974
5 4 9 8 0.026
5 4 9 22 180.000
13 4 9 3 0.026
13 4 9 8 179.974
13 4 9 22 180.000
5 4 13 6 0.026
5 4 13 33 179.974
9 4 13 6 179.974
9 4 13 33 0.026
4 5 15 6 0.026
4 5 15 34 179.974
15 6 13 4 0.026
15 6 13 33 179.974
13 6 15 5 0.026
13 6 15 34 179.974
10 7 8 2 179.974
10 7 8 9 0.026
10 7 8 21 179.974
11 7 8 2 0.026
11 7 8 9 179.974
11 7 8 21 0.026
12 7 8 2 179.974
12 7 8 9 0.026
12 7 8 21 179.974
8 7 10 24 179.974
8 7 10 25 179.974
8 7 10 26 0.026
11 7 10 24 0.026
11 7 10 25 0.026
11 7 10 26 179.974
12 7 10 24 179.974
12 7 10 25 179.974
12 7 10 26 0.026
8 7 11 27 0.026
8 7 11 28 0.026
8 7 11 29 179.974
10 7 11 27 179.974
10 7 11 28 179.974
10 7 11 29 0.026
12 7 11 27 180.000
12 7 11 28 180.000
12 7 11 29 180.000
8 7 12 23 179.974
8 7 12 30 0.026
8 7 12 31 0.026
10 7 12 23 0.026
10 7 12 30 179.974
10 7 12 31 179.974
11 7 12 23 180.000
11 7 12 30 180.000
11 7 12 31 180.000
2 8 9 3 0.026
2 8 9 4 179.974
2 8 9 22 0.026
7 8 9 3 179.974
7 8 9 4 0.026
7 8 9 22 179.974
21 8 9 3 0.026
21 8 9 4 179.974
21 8 9 22 0.026
3 14 16 18 179.974
3 14 16 35 0.026
17 14 16 18 0.026
17 14 16 35 179.974
3 14 17 19 179.974
3 14 17 36 0.026
16 14 17 19 0.026
16 14 17 36 179.974
14 16 18 20 0.026
14 16 18 37 179.974
35 16 18 20 179.974
35 16 18 37 0.026
14 17 19 20 0.026
14 17 19 38 179.974
36 17 19 20 179.974
36 17 19 38 0.026
16 18 20 1 179.974
16 18 20 19 0.026
37 18 20 1 0.026
37 18 20 19 179.974
17 19 20 1 179.974
17 19 20 18 0.026
38 19 20 1 0.026
38 19 20 18 179.974
CHIRAL ATOMS
C 8 is chiral: counterclockwise
C 9 is chiral: counterclockwise
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